N-(2,4-dichlorophenyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 620641
• Molecular Formular: C17H20Cl2N4O
• Molecular Mass: 367.2729
• Monoisotopic Mass: 366.10141664
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)Nc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H20Cl2N4O/c1-2-22-10-7-20-16(22)12-5-8-23(9-6-12)17(24)21-15-4-3-13(18)11-14(15)19/h3-4,7,10-12H,2,5-6,8-9H2,1H3,(H,21,24)
• InChIKey: DPHUPLRHAIEMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dichlorophenyl)-4-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
• Synonyms: N-(2,4-dichlorophenyl)-4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.056885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7051268
• LogD (pH = 7.4): 3.356823
• Log P: 3.387633
• Molar Refractivity: 97.8377 cm^3
• Polarizability: 36.78496 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -4.45
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3